CID 131766293

Tracylglycerol(20:5/18:4/18:0)

Structural Information

Molecular Formula
C59H98O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H98O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-32,34,38,40-41,43,57H,4-6,8,11,13-15,17,20,22-24,26,29-30,33,35-37,39,42,44-56H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-27-,34-32-,41-38-,43-40-/t57-/m1/s1
InChIKey
KGCRBIMOYHYQPK-TWCQGOFISA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

886.74146 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.74874 313.0
[M+Na]+ 909.73068 320.2
[M-H]- 885.73418 298.1
[M+NH4]+ 904.77528 319.8
[M+K]+ 925.70462 326.9
[M+H-H2O]+ 869.73872 312.5
[M+HCOO]- 931.73966 315.7
[M+CH3COO]- 945.75531 314.1
[M+Na-2H]- 907.71613 292.9
[M]+ 886.74091 312.9
[M]- 886.74201 312.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.